MMsINC Database Search


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MMsINC code: MMs01209310

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S1CC(=O)N(CC(=O)NCc2occc2)C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20N2O5S/c1-23-14-6-5-12(8-15(14)24-2)18-20(17(22)11-26-18)10-16(21)19-9-13-4-3-7-25-13/h3-8,18H,9-11H2,1-2H3,(H,19,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4554 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.23927	SlogP: 2.5491	Reactive groups: 0

Topological Properties
Globularity: 0.145419	Sterimol/B1: 2.31289	Sterimol/B2: 3.59472	Sterimol/B3: 5.71122
Sterimol/B4: 10.5634	Sterimol/L: 14.9915

Surface and Volume Properties
Accessible surface: 641.131	Positive charged surface: 419.877	Negative charged surface: 221.254	Volume: 343
Hydrophobic surface: 490.652	Hydrophilic surface: 150.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.